Formation of a New Archetypal Metal-Organic Framework from a Simple Monatomic Liquid

TL;DR

This study uses molecular dynamics to show that a simple monatomic liquid can form a stable, porous crystalline phase with a topology similar to metal-organic frameworks, suggesting new ways to synthesize such structures.

Contribution

It demonstrates that MOF-like topologies can emerge from a single-component system through thermodynamic stability, without complex assembly processes.

Findings

A new net topology characteristic of MOFs was identified.

Porous crystalline phases can form from simple monatomic liquids.

Potential for synthesizing MOF-like structures in colloidal systems.

Abstract

We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its structure analysis demonstrates that the crystal can be described by a net with a topology that belongs to the class of topologies characteristic of the metal-organic frameworks (MOFs). The observed net is new, and it is now included in the Reticular Chemistry Structure Resource database (RCSR). The observation that a net topology characteristic of MOF crystals, which are known to be formed by a coordination-driven self-assembly process, can be reproduced by a thermodynamically stable configuration of a simple single-component system of particles opens a possibility of using these models in studies of MOF nets. It also indicates that structures with MOF topology, as well as other low-density porous crystalline structures can possibly be produced in colloidal systems of spherical particles, with an appropriate tuning of interparticle interaction.